(2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

C13H12N2O4 — CID 61152938

IUPAC(2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(C(=O)N2CC(O)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C13H12N2O4/c14-6-8-1-3-9(4-2-8)12(17)15-7-10(16)5-11(15)13(18)19/h1-4,10-11,16H,5,7H2,(H,18,19)/t10?,11-/m0/s1
InChIKeyCUHQFNLFCMGGLQ-DTIOYNMSSA-N
MW260.25 g/mol
LogP0.22
Rot. Bonds2

About (2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 61152938) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is (2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID61152938
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name(2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(C(=O)N2CC(O)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C13H12N2O4/c14-6-8-1-3-9(4-2-8)12(17)15-7-10(16)5-11(15)13(18)19/h1-4,10-11,16H,5,7H2,(H,18,19)/t10?,11-/m0/s1
InChIKeyCUHQFNLFCMGGLQ-DTIOYNMSSA-N
XLogP0.22
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-(4-chlorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30051868
(2S,4R)-1-(5-cyanopyridine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63856378
(2S,4R)-1-[(4-cyanophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843403
(2R,4R)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidine-2-carboxylic acid
CID 79000986
(2S,4R)-1-[4-(aminomethyl)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 55261895
1-(4-acetamidobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356772
(2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153392
1-(4-cyanobenzoyl)-4-(dimethylamino)piperidine-2-carboxylic acid
CID 134078784
1-(6-chloropyridine-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356769
(2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30045466
(2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30073924
(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114019641

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 61152938) is (2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is N#Cc1ccc(C(=O)N2CC(O)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is CUHQFNLFCMGGLQ-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H12N2O4/c14-6-8-1-3-9(4-2-8)12(17)15-7-10(16)5-11(15)13(18)19/h1-4,10-11,16H,5,7H2,(H,18,19)/t10?,11-/m0/s1.
What are the key properties of (2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61152938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).